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IBS-ZINC02315049

 MMsINC code: MMs01830411
Type: Neutral
Formula: C24H26N4O6S
SMILES:   S(C(C(OCC)=O)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)ccc
c2
InChI:   InChI=1/C24H26N4O6S/c1-4-33-22(31)14(2)35-24-25-20-19(21(30)26-23(32)27(20)3)28(24)12-16(29)13-34-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,29H,4,12-13H2,1-3H3,(H,26,30,32)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.56 g/mol  logS: -7.00011  SlogP: 3.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910911  Sterimol/B1: 2.54423  Sterimol/B2: 4.26166  Sterimol/B3: 5.77488
  Sterimol/B4: 12.8869  Sterimol/L: 19.4438 
 
 Surface and Volume Properties
  Accessible surface: 801.706  Positive charged surface: 510.697  Negative charged surface: 279.846  Volume: 448.125
  Hydrophobic surface: 550.405  Hydrophilic surface: 251.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.